3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide

C36H29N3O5 — CID 164613509

IUPAC3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide
SMILESNC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C36H29N3O5/c37-34(41)29-12-7-13-30(22-29)38-36(43)32(25-18-20-31(21-19-25)44-23-24-8-3-1-4-9-24)39-35(42)28-16-14-27(15-17-28)33(40)26-10-5-2-6-11-26/h1-22,32H,23H2,(H2,37,41)(H,38,43)(H,39,42)/t32-/m0/s1
InChIKeyYDKNVMSNEVUUBN-YTTGMZPUSA-N
MW583.64 g/mol
LogP5.71
Rot. Bonds11

About 3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide

3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide (PubChem CID 164613509) has the molecular formula C36H29N3O5 and a molecular weight of 583.64 g/mol. Its IUPAC name is 3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide.

Molecular Properties

Compound Name3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide
PubChem CID164613509
Molecular FormulaC36H29N3O5
Molecular Weight583.64 g/mol
Exact Mass583.21
IUPAC Name3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide
SMILESNC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C36H29N3O5/c37-34(41)29-12-7-13-30(22-29)38-36(43)32(25-18-20-31(21-19-25)44-23-24-8-3-1-4-9-24)39-35(42)28-16-14-27(15-17-28)33(40)26-10-5-2-6-11-26/h1-22,32H,23H2,(H2,37,41)(H,38,43)(H,39,42)/t32-/m0/s1
InChIKeyYDKNVMSNEVUUBN-YTTGMZPUSA-N
XLogP5.71
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide?
The IUPAC name of 3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide (CID 164613509) is 3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide.
What is the SMILES notation for 3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide?
The canonical SMILES for 3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide is NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide?
The InChIKey is YDKNVMSNEVUUBN-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H29N3O5/c37-34(41)29-12-7-13-30(22-29)38-36(43)32(25-18-20-31(21-19-25)44-23-24-8-3-1-4-9-24)39-35(42)28-16-14-27(15-17-28)33(40)26-10-5-2-6-11-26/h1-22,32H,23H2,(H2,37,41)(H,38,43)(H,39,42)/t32-/m0/s1.
What are the key properties of 3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide?
3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide has a molecular weight of 583.64 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide is sourced from PubChem (CID 164613509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).